N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide

C18H29NOS2 — CID 25198481

IUPACN-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide
SMILESCC(C)[C@@H]1C[C@H]2[C@](C)(NC=O)[C@H]3C[C@@H]1C1(SCCS1)[C@]2(C)C3
InChIInChI=1S/C18H29NOS2/c1-11(2)13-8-15-16(3)9-12(17(15,4)19-10-20)7-14(13)18(16)21-5-6-22-18/h10-15H,5-9H2,1-4H3,(H,19,20)/t12-,13-,14-,15+,16+,17+/m0/s1
InChIKeySYMOJRHHLPJJSI-OVYBAWALSA-N
MW339.57 g/mol
LogP4.01
Rot. Bonds3

About N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide

N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide (PubChem CID 25198481) has the molecular formula C18H29NOS2 and a molecular weight of 339.57 g/mol. Its IUPAC name is N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide.

Molecular Properties

Compound NameN-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide
PubChem CID25198481
Molecular FormulaC18H29NOS2
Molecular Weight339.57 g/mol
Exact Mass339.17
IUPAC NameN-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide
SMILESCC(C)[C@@H]1C[C@H]2[C@](C)(NC=O)[C@H]3C[C@@H]1C1(SCCS1)[C@]2(C)C3
InChIInChI=1S/C18H29NOS2/c1-11(2)13-8-15-16(3)9-12(17(15,4)19-10-20)7-14(13)18(16)21-5-6-22-18/h10-15H,5-9H2,1-4H3,(H,19,20)/t12-,13-,14-,15+,16+,17+/m0/s1
InChIKeySYMOJRHHLPJJSI-OVYBAWALSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide with MolForge

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Related Compounds

N-[(5S,8R)-2,8-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,8]decanyl]formamide
CID 10014969
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal
CID 102311900
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
CID 157194003
N-[(3S,6R)-1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl]formamide
CID 75202316
1-methyl-1-(2-propan-2-ylcyclopropyl)cyclopropane
CID 123525117
1,1-dimethyl-2-(2-propan-2-ylcyclopropyl)cyclopropane
CID 123309747
1-methyl-7-propan-2-yltetracyclo[6.2.1.03,9.05,9]undecane
CID 142060239
cis-(1S,2R)-2-propan-2-ylcyclopropane-1-carbaldehyde
CID 124564061
N-[(1S,2R,5S)-1-ethyl-5-methyl-2-propan-2-ylcyclohexyl]formamide
CID 141209786
CID 135011175
CID 135011175

Frequently Asked Questions

What is the IUPAC name of N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide?
The IUPAC name of N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide (CID 25198481) is N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide.
What is the SMILES notation for N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide?
The canonical SMILES for N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide is CC(C)[C@@H]1C[C@H]2[C@](C)(NC=O)[C@H]3C[C@@H]1C1(SCCS1)[C@]2(C)C3.
What is the InChIKey of N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide?
The InChIKey is SYMOJRHHLPJJSI-OVYBAWALSA-N. The full InChI is InChI=1S/C18H29NOS2/c1-11(2)13-8-15-16(3)9-12(17(15,4)19-10-20)7-14(13)18(16)21-5-6-22-18/h10-15H,5-9H2,1-4H3,(H,19,20)/t12-,13-,14-,15+,16+,17+/m0/s1.
What are the key properties of N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide?
N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide has a molecular weight of 339.57 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1'S,2'R,3'R,5'S,6'S,8'R)-2',8'-dimethyl-5'-propan-2-ylspiro[1,3-dithiolane-2,7'-tricyclo[4.3.1.03,8]decane]-2'-yl]formamide is sourced from PubChem (CID 25198481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).