2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane

C21H36S2 — CID 10316029

IUPAC2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@H]1C[C@@H](C3(C)SCCS3)CC[C@@H]12
InChIInChI=1S/C21H36S2/c1-19(2)10-5-11-20(3)17-8-7-16(21(4)22-12-13-23-21)14-15(17)6-9-18(19)20/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18?,20+/m0/s1
InChIKeyGBNOBTOTUCZNQY-ABZWTPRMSA-N
MW352.65 g/mol
LogP6.84
Rot. Bonds1

About 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane

2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane (PubChem CID 10316029) has the molecular formula C21H36S2 and a molecular weight of 352.65 g/mol. Its IUPAC name is 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane.

Molecular Properties

Compound Name2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane
PubChem CID10316029
Molecular FormulaC21H36S2
Molecular Weight352.65 g/mol
Exact Mass352.23
IUPAC Name2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@H]1C[C@@H](C3(C)SCCS3)CC[C@@H]12
InChIInChI=1S/C21H36S2/c1-19(2)10-5-11-20(3)17-8-7-16(21(4)22-12-13-23-21)14-15(17)6-9-18(19)20/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18?,20+/m0/s1
InChIKeyGBNOBTOTUCZNQY-ABZWTPRMSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane with MolForge

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Related Compounds

(1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
CID 134878684
10,13-Dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]
CID 15537734
(8R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134878114
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134878223
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134936379
(5S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134937872
5alpha-Androstan-12-one, cyclic ethylene mercaptole
CID 541470
5alpha-Androstan-16-one, cyclic ethylene mercaptole
CID 543605
(4'S,4'Ar,5'R,8'aS)-spiro-[1,3-dithiolan-2,1'-(4'-isopropyl-4'a,5'-dimethyl-(1'H)-octahydronaphthalene)]
CID 554408
Androstan-3-one, cyclic 1,2-ethanediyl mercaptole, (5alpha)-
CID 556887
5alpha-Cholestan-4-one, cyclic ethylene mercaptole
CID 635248
Cholestane, 3,3-ethylenedithio-
CID 635257

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane?
The IUPAC name of 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane (CID 10316029) is 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane.
What is the SMILES notation for 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane?
The canonical SMILES for 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane is CC1(C)CCC[C@@]2(C)C1CC[C@H]1C[C@@H](C3(C)SCCS3)CC[C@@H]12.
What is the InChIKey of 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane?
The InChIKey is GBNOBTOTUCZNQY-ABZWTPRMSA-N. The full InChI is InChI=1S/C21H36S2/c1-19(2)10-5-11-20(3)17-8-7-16(21(4)22-12-13-23-21)14-15(17)6-9-18(19)20/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18?,20+/m0/s1.
What are the key properties of 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane?
2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane has a molecular weight of 352.65 g/mol, XLogP of 6.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane is sourced from PubChem (CID 10316029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).