(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol

C19H21FOS — CID 170566786

IUPAC(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol
SMILESC=C[C@@H](CSc1ccc(F)cc1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C19H21FOS/c1-2-16(14-22-18-11-9-17(20)10-12-18)19(21)13-8-15-6-4-3-5-7-15/h2-7,9-12,16,19,21H,1,8,13-14H2/t16-,19-/m0/s1
InChIKeyONTRGRYLMKEBJG-LPHOPBHVSA-N
MW316.44 g/mol
LogP4.71
Rot. Bonds8

About (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol

(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol (PubChem CID 170566786) has the molecular formula C19H21FOS and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol
PubChem CID170566786
Molecular FormulaC19H21FOS
Molecular Weight316.44 g/mol
Exact Mass316.13
IUPAC Name(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol
SMILESC=C[C@@H](CSc1ccc(F)cc1)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C19H21FOS/c1-2-16(14-22-18-11-9-17(20)10-12-18)19(21)13-8-15-6-4-3-5-7-15/h2-7,9-12,16,19,21H,1,8,13-14H2/t16-,19-/m0/s1
InChIKeyONTRGRYLMKEBJG-LPHOPBHVSA-N
XLogP4.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol?
The IUPAC name of (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol (CID 170566786) is (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol.
What is the SMILES notation for (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol?
The canonical SMILES for (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol is C=C[C@@H](CSc1ccc(F)cc1)[C@@H](O)CCc1ccccc1.
What is the InChIKey of (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol?
The InChIKey is ONTRGRYLMKEBJG-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H21FOS/c1-2-16(14-22-18-11-9-17(20)10-12-18)19(21)13-8-15-6-4-3-5-7-15/h2-7,9-12,16,19,21H,1,8,13-14H2/t16-,19-/m0/s1.
What are the key properties of (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol?
(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol has a molecular weight of 316.44 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-phenylhex-5-en-3-ol is sourced from PubChem (CID 170566786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).