(2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane

C16H23ClS — CID 15474632

IUPAC(2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane
SMILESCCCCCC1[C@@H](Cl)CCS[C@H]1c1ccccc1
InChIInChI=1S/C16H23ClS/c1-2-3-5-10-14-15(17)11-12-18-16(14)13-8-6-4-7-9-13/h4,6-9,14-16H,2-3,5,10-12H2,1H3/t14?,15-,16-/m0/s1
InChIKeyIDFJLHXNNMIHPZ-YVZMLIKISA-N
MW282.88 g/mol
LogP5.67
Rot. Bonds5

About (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane

(2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane (PubChem CID 15474632) has the molecular formula C16H23ClS and a molecular weight of 282.88 g/mol. Its IUPAC name is (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane.

Molecular Properties

Compound Name(2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane
PubChem CID15474632
Molecular FormulaC16H23ClS
Molecular Weight282.88 g/mol
Exact Mass282.12
IUPAC Name(2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane
SMILESCCCCCC1[C@@H](Cl)CCS[C@H]1c1ccccc1
InChIInChI=1S/C16H23ClS/c1-2-3-5-10-14-15(17)11-12-18-16(14)13-8-6-4-7-9-13/h4,6-9,14-16H,2-3,5,10-12H2,1H3/t14?,15-,16-/m0/s1
InChIKeyIDFJLHXNNMIHPZ-YVZMLIKISA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.88
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane?
The IUPAC name of (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane (CID 15474632) is (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane.
What is the SMILES notation for (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane?
The canonical SMILES for (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane is CCCCCC1[C@@H](Cl)CCS[C@H]1c1ccccc1.
What is the InChIKey of (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane?
The InChIKey is IDFJLHXNNMIHPZ-YVZMLIKISA-N. The full InChI is InChI=1S/C16H23ClS/c1-2-3-5-10-14-15(17)11-12-18-16(14)13-8-6-4-7-9-13/h4,6-9,14-16H,2-3,5,10-12H2,1H3/t14?,15-,16-/m0/s1.
What are the key properties of (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane?
(2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane has a molecular weight of 282.88 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-chloro-3-pentyl-2-phenylthiane is sourced from PubChem (CID 15474632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).