1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol

C20H32S — CID 144554041

IUPAC1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol
SMILESCC(C)C1=CC2=C(C(C)C1)C1(C)CCCC(C)(S)C1CC2
InChIInChI=1S/C20H32S/c1-13(2)16-11-14(3)18-15(12-16)7-8-17-19(18,4)9-6-10-20(17,5)21/h12-14,17,21H,6-11H2,1-5H3
InChIKeyNBJDFRMKWUHDRJ-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.19
Rot. Bonds1

About 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol

1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol (PubChem CID 144554041) has the molecular formula C20H32S and a molecular weight of 304.54 g/mol. Its IUPAC name is 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol.

Molecular Properties

Compound Name1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol
PubChem CID144554041
Molecular FormulaC20H32S
Molecular Weight304.54 g/mol
Exact Mass304.22
IUPAC Name1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol
SMILESCC(C)C1=CC2=C(C(C)C1)C1(C)CCCC(C)(S)C1CC2
InChIInChI=1S/C20H32S/c1-13(2)16-11-14(3)18-15(12-16)7-8-17-19(18,4)9-6-10-20(17,5)21/h12-14,17,21H,6-11H2,1-5H3
InChIKeyNBJDFRMKWUHDRJ-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol with MolForge

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Related Compounds

1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 16040
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945
3-methyl-6-propan-2-yl-2,3,4,5-tetrahydro-1H-indene
CID 144533916
(4R,4aR,4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-4-ol
CID 101049010
4-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbonyl]oxy-N-hydroxybenzeneamine oxide
CID 163166749
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,9,10,10a-octahydrophenanthrene-1-carboxylate
CID 22215012
[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanamine
CID 67777006
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
(4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 11336036
1-[(4bS)-4b,8,8-trimethyl-1,4,5,6,7,8a,9,10-octahydrophenanthren-2-yl]ethanol
CID 71577459
(1R,4aR,4bR,10aR)-1-(iodomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
CID 102381702

Frequently Asked Questions

What is the IUPAC name of 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol?
The IUPAC name of 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol (CID 144554041) is 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol.
What is the SMILES notation for 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol?
The canonical SMILES for 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol is CC(C)C1=CC2=C(C(C)C1)C1(C)CCCC(C)(S)C1CC2.
What is the InChIKey of 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol?
The InChIKey is NBJDFRMKWUHDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32S/c1-13(2)16-11-14(3)18-15(12-16)7-8-17-19(18,4)9-6-10-20(17,5)21/h12-14,17,21H,6-11H2,1-5H3.
What are the key properties of 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol?
1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol has a molecular weight of 304.54 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a,5-trimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-thiol is sourced from PubChem (CID 144554041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).