1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol

C23H40S2 — CID 155306363

IUPAC1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol
SMILESCC(C)SCCC(S)C1CCC2C1CCC1C3CCCCC3CCC12
InChIInChI=1S/C23H40S2/c1-15(2)25-14-13-23(24)22-12-11-20-19-8-7-16-5-3-4-6-17(16)18(19)9-10-21(20)22/h15-24H,3-14H2,1-2H3
InChIKeyKVIBBGIXGPSLFB-UHFFFAOYSA-N
MW380.71 g/mol
LogP7.09
Rot. Bonds5

About 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol

1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol (PubChem CID 155306363) has the molecular formula C23H40S2 and a molecular weight of 380.71 g/mol. Its IUPAC name is 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol.

Molecular Properties

Compound Name1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol
PubChem CID155306363
Molecular FormulaC23H40S2
Molecular Weight380.71 g/mol
Exact Mass380.26
IUPAC Name1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol
SMILESCC(C)SCCC(S)C1CCC2C1CCC1C3CCCCC3CCC12
InChIInChI=1S/C23H40S2/c1-15(2)25-14-13-23(24)22-12-11-20-19-8-7-16-5-3-4-6-17(16)18(19)9-10-21(20)22/h15-24H,3-14H2,1-2H3
InChIKeyKVIBBGIXGPSLFB-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.71
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol?
The IUPAC name of 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol (CID 155306363) is 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol.
What is the SMILES notation for 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol?
The canonical SMILES for 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol is CC(C)SCCC(S)C1CCC2C1CCC1C3CCCCC3CCC12.
What is the InChIKey of 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol?
The InChIKey is KVIBBGIXGPSLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40S2/c1-15(2)25-14-13-23(24)22-12-11-20-19-8-7-16-5-3-4-6-17(16)18(19)9-10-21(20)22/h15-24H,3-14H2,1-2H3.
What are the key properties of 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol?
1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol has a molecular weight of 380.71 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylsulfanylpropane-1-thiol is sourced from PubChem (CID 155306363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).