[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol

C20H19ClF2O3S2 — CID 58950090

IUPAC[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](CS)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C20H19ClF2O3S2/c21-14-1-3-15(4-2-14)28(24,25)20-8-7-12(11-27)9-13(20)10-26-19-17(23)6-5-16(22)18(19)20/h1-6,12-13,27H,7-11H2/t12-,13-,20+/m1/s1
InChIKeyKBKSRJOCRCWIDJ-IZDJOXEWSA-N
MW444.95 g/mol
LogP5.03
Rot. Bonds3

About [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol

[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol (PubChem CID 58950090) has the molecular formula C20H19ClF2O3S2 and a molecular weight of 444.95 g/mol. Its IUPAC name is [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol.

Molecular Properties

Compound Name[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol
PubChem CID58950090
Molecular FormulaC20H19ClF2O3S2
Molecular Weight444.95 g/mol
Exact Mass444.04
IUPAC Name[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](CS)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C20H19ClF2O3S2/c21-14-1-3-15(4-2-14)28(24,25)20-8-7-12(11-27)9-13(20)10-26-19-17(23)6-5-16(22)18(19)20/h1-6,12-13,27H,7-11H2/t12-,13-,20+/m1/s1
InChIKeyKBKSRJOCRCWIDJ-IZDJOXEWSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol?
The IUPAC name of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol (CID 58950090) is [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol.
What is the SMILES notation for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol?
The canonical SMILES for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol is O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](CS)C[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol?
The InChIKey is KBKSRJOCRCWIDJ-IZDJOXEWSA-N. The full InChI is InChI=1S/C20H19ClF2O3S2/c21-14-1-3-15(4-2-14)28(24,25)20-8-7-12(11-27)9-13(20)10-26-19-17(23)6-5-16(22)18(19)20/h1-6,12-13,27H,7-11H2/t12-,13-,20+/m1/s1.
What are the key properties of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol?
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol has a molecular weight of 444.95 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol is sourced from PubChem (CID 58950090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).