(2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol

C18H22O2S2 — CID 134878432

IUPAC(2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol
SMILESCc1ccc(SC(Sc2ccc(C)cc2)[C@@H](O)C(C)O)cc1
InChIInChI=1S/C18H22O2S2/c1-12-4-8-15(9-5-12)21-18(17(20)14(3)19)22-16-10-6-13(2)7-11-16/h4-11,14,17-20H,1-3H3/t14?,17-/m0/s1
InChIKeyNWHCHPYHQVNBPJ-JRZJBTRGSA-N
MW334.51 g/mol
LogP4.26
Rot. Bonds6

About (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol

(2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol (PubChem CID 134878432) has the molecular formula C18H22O2S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol.

Molecular Properties

Compound Name(2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol
PubChem CID134878432
Molecular FormulaC18H22O2S2
Molecular Weight334.51 g/mol
Exact Mass334.11
IUPAC Name(2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol
SMILESCc1ccc(SC(Sc2ccc(C)cc2)[C@@H](O)C(C)O)cc1
InChIInChI=1S/C18H22O2S2/c1-12-4-8-15(9-5-12)21-18(17(20)14(3)19)22-16-10-6-13(2)7-11-16/h4-11,14,17-20H,1-3H3/t14?,17-/m0/s1
InChIKeyNWHCHPYHQVNBPJ-JRZJBTRGSA-N
XLogP4.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol?
The IUPAC name of (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol (CID 134878432) is (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol.
What is the SMILES notation for (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol?
The canonical SMILES for (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol is Cc1ccc(SC(Sc2ccc(C)cc2)[C@@H](O)C(C)O)cc1.
What is the InChIKey of (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol?
The InChIKey is NWHCHPYHQVNBPJ-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H22O2S2/c1-12-4-8-15(9-5-12)21-18(17(20)14(3)19)22-16-10-6-13(2)7-11-16/h4-11,14,17-20H,1-3H3/t14?,17-/m0/s1.
What are the key properties of (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol?
(2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol has a molecular weight of 334.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-bis[(4-methylphenyl)sulfanyl]butane-2,3-diol is sourced from PubChem (CID 134878432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).