(1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate

C14H17O3S2- — CID 71025913

IUPAC(1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate
SMILESC[C@@H]1[C@H](S(=O)[O-])C=C(Sc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C14H18O3S2/c1-10-13(15)8-7-12(9-14(10)19(16)17)18-11-5-3-2-4-6-11/h2-6,9-10,13-15H,7-8H2,1H3,(H,16,17)/p-1/t10-,13-,14+/m0/s1
InChIKeyDYYLDZCBIPJFSP-LEWSCRJBSA-M
MW297.42 g/mol
LogP2.70
Rot. Bonds3

About (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate

(1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate (PubChem CID 71025913) has the molecular formula C14H17O3S2- and a molecular weight of 297.42 g/mol. Its IUPAC name is (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate.

Molecular Properties

Compound Name(1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate
PubChem CID71025913
Molecular FormulaC14H17O3S2-
Molecular Weight297.42 g/mol
Exact Mass297.06
IUPAC Name(1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate
SMILESC[C@@H]1[C@H](S(=O)[O-])C=C(Sc2ccccc2)CC[C@@H]1O
InChIInChI=1S/C14H18O3S2/c1-10-13(15)8-7-12(9-14(10)19(16)17)18-11-5-3-2-4-6-11/h2-6,9-10,13-15H,7-8H2,1H3,(H,16,17)/p-1/t10-,13-,14+/m0/s1
InChIKeyDYYLDZCBIPJFSP-LEWSCRJBSA-M
XLogP2.70
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate?
The IUPAC name of (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate (CID 71025913) is (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate.
What is the SMILES notation for (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate?
The canonical SMILES for (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate is C[C@@H]1[C@H](S(=O)[O-])C=C(Sc2ccccc2)CC[C@@H]1O.
What is the InChIKey of (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate?
The InChIKey is DYYLDZCBIPJFSP-LEWSCRJBSA-M. The full InChI is InChI=1S/C14H18O3S2/c1-10-13(15)8-7-12(9-14(10)19(16)17)18-11-5-3-2-4-6-11/h2-6,9-10,13-15H,7-8H2,1H3,(H,16,17)/p-1/t10-,13-,14+/m0/s1.
What are the key properties of (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate?
(1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate has a molecular weight of 297.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-6-hydroxy-7-methyl-3-phenylsulfanylcyclohept-2-ene-1-sulfinate is sourced from PubChem (CID 71025913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).