5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol

C17H24O2S2 — CID 176573198

IUPAC5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol
SMILESCCCc1cc(O)c([C@@H]2C=C(S)CCC2)c(OC(C)S)c1
InChIInChI=1S/C17H24O2S2/c1-3-5-12-8-15(18)17(16(9-12)19-11(2)20)13-6-4-7-14(21)10-13/h8-11,13,18,20-21H,3-7H2,1-2H3/t11?,13-/m0/s1
InChIKeyGHGJTOBSDGHWMO-YUZLPWPTSA-N
MW324.51 g/mol
LogP5.08
Rot. Bonds5

About 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol

5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol (PubChem CID 176573198) has the molecular formula C17H24O2S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol.

Molecular Properties

Compound Name5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol
PubChem CID176573198
Molecular FormulaC17H24O2S2
Molecular Weight324.51 g/mol
Exact Mass324.12
IUPAC Name5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol
SMILESCCCc1cc(O)c([C@@H]2C=C(S)CCC2)c(OC(C)S)c1
InChIInChI=1S/C17H24O2S2/c1-3-5-12-8-15(18)17(16(9-12)19-11(2)20)13-6-4-7-14(21)10-13/h8-11,13,18,20-21H,3-7H2,1-2H3/t11?,13-/m0/s1
InChIKeyGHGJTOBSDGHWMO-YUZLPWPTSA-N
XLogP5.08
TPSA29.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol?
The IUPAC name of 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol (CID 176573198) is 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol.
What is the SMILES notation for 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol?
The canonical SMILES for 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol is CCCc1cc(O)c([C@@H]2C=C(S)CCC2)c(OC(C)S)c1.
What is the InChIKey of 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol?
The InChIKey is GHGJTOBSDGHWMO-YUZLPWPTSA-N. The full InChI is InChI=1S/C17H24O2S2/c1-3-5-12-8-15(18)17(16(9-12)19-11(2)20)13-6-4-7-14(21)10-13/h8-11,13,18,20-21H,3-7H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol?
5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol has a molecular weight of 324.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[(1S)-3-sulfanylcyclohex-2-en-1-yl]-3-(1-sulfanylethoxy)phenol is sourced from PubChem (CID 176573198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).