tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate

C19H19ClO2S — CID 177426981

IUPACtert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate
SMILESC=C(c1ccccc1)c1cc(Cl)ccc1SC(=O)OC(C)(C)C
InChIInChI=1S/C19H19ClO2S/c1-13(14-8-6-5-7-9-14)16-12-15(20)10-11-17(16)23-18(21)22-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyYJFRCHTWTIIJTL-UHFFFAOYSA-N
MW346.88 g/mol
LogP6.43
Rot. Bonds3

About tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate

tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate (PubChem CID 177426981) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate.

Molecular Properties

Compound Nametert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate
PubChem CID177426981
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Nametert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate
SMILESC=C(c1ccccc1)c1cc(Cl)ccc1SC(=O)OC(C)(C)C
InChIInChI=1S/C19H19ClO2S/c1-13(14-8-6-5-7-9-14)16-12-15(20)10-11-17(16)23-18(21)22-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyYJFRCHTWTIIJTL-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.88
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2-formylphenyl)sulfanylformate
CID 11020953
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate
CID 15718586
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate
CID 164510941
[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
CID 528283
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
2-benzoyl-4-chlorobenzenesulfonyl chloride
CID 2756600
CID 162139404
CID 162139404
tert-butyl N-[1-(2-benzylsulfanyl-5-chlorophenyl)cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 138520361
(2S)-2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 90988596
tert-butyl N-(1-phenylethenyl)carbamate
CID 24881759

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate?
The IUPAC name of tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate (CID 177426981) is tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate.
What is the SMILES notation for tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate?
The canonical SMILES for tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate is C=C(c1ccccc1)c1cc(Cl)ccc1SC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate?
The InChIKey is YJFRCHTWTIIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2S/c1-13(14-8-6-5-7-9-14)16-12-15(20)10-11-17(16)23-18(21)22-19(2,3)4/h5-12H,1H2,2-4H3.
What are the key properties of tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate?
tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate has a molecular weight of 346.88 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-chloro-2-(1-phenylethenyl)phenyl]sulfanylformate is sourced from PubChem (CID 177426981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).