(2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol

C12H13ClOS — CID 101393915

IUPAC(2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol
SMILESC=C/C(CO)=C(/Cl)Sc1ccc(C)cc1
InChIInChI=1S/C12H13ClOS/c1-3-10(8-14)12(13)15-11-6-4-9(2)5-7-11/h3-7,14H,1,8H2,2H3/b12-10+
InChIKeyAYTITIMZIBLYFD-ZRDIBKRKSA-N
MW240.75 g/mol
LogP3.72
Rot. Bonds4

About (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol

(2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol (PubChem CID 101393915) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol.

Molecular Properties

Compound Name(2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol
PubChem CID101393915
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name(2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol
SMILESC=C/C(CO)=C(/Cl)Sc1ccc(C)cc1
InChIInChI=1S/C12H13ClOS/c1-3-10(8-14)12(13)15-11-6-4-9(2)5-7-11/h3-7,14H,1,8H2,2H3/b12-10+
InChIKeyAYTITIMZIBLYFD-ZRDIBKRKSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienal
CID 134893816
(E)-2-(4-methylphenyl)sulfanylhex-2-en-1-ol
CID 46177703
S-methyl (2Z,4Z)-2,3,4,5-tetrachloro-5-(4-methylphenyl)sulfanylpenta-2,4-dienethioate
CID 134876108
2-(4-methylphenyl)sulfanylprop-2-enal
CID 15627206
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
1-methyl-4-[(Z)-1-(4-methylphenyl)but-2-en-2-yl]sulfanylbenzene
CID 134934599
1-[(3E)-4-ethylhexa-1,3,5-trien-3-yl]-4-methylbenzene
CID 143819609
1-(4-methylphenyl)sulfanylethane-1,2-diol
CID 71411750
2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol
CID 115633440
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
prop-2-enoic acid;1,4-xylene
CID 67822281
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol?
The IUPAC name of (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol (CID 101393915) is (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol.
What is the SMILES notation for (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol?
The canonical SMILES for (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol is C=C/C(CO)=C(/Cl)Sc1ccc(C)cc1.
What is the InChIKey of (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol?
The InChIKey is AYTITIMZIBLYFD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-3-10(8-14)12(13)15-11-6-4-9(2)5-7-11/h3-7,14H,1,8H2,2H3/b12-10+.
What are the key properties of (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol?
(2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol has a molecular weight of 240.75 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[chloro-(4-methylphenyl)sulfanylmethylidene]but-3-en-1-ol is sourced from PubChem (CID 101393915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).