2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol

C17H18S2 — CID 143544472

IUPAC2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol
SMILESC/C=C\c1c(CS)cccc1Cc1ccccc1S
InChIInChI=1S/C17H18S2/c1-2-6-16-13(8-5-9-15(16)12-18)11-14-7-3-4-10-17(14)19/h2-10,18-19H,11-12H2,1H3/b6-2-
InChIKeyIOIPBXOEKNNSQZ-KXFIGUGUSA-N
MW286.47 g/mol
LogP5.03
Rot. Bonds4

About 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol

2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol (PubChem CID 143544472) has the molecular formula C17H18S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol.

Molecular Properties

Compound Name2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol
PubChem CID143544472
Molecular FormulaC17H18S2
Molecular Weight286.47 g/mol
Exact Mass286.08
IUPAC Name2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol
SMILESC/C=C\c1c(CS)cccc1Cc1ccccc1S
InChIInChI=1S/C17H18S2/c1-2-6-16-13(8-5-9-15(16)12-18)11-14-7-3-4-10-17(14)19/h2-10,18-19H,11-12H2,1H3/b6-2-
InChIKeyIOIPBXOEKNNSQZ-KXFIGUGUSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-but-2-enyl]benzenethiol
CID 21159908
3-[[2,3-bis(sulfanyl)phenyl]methyl]benzene-1,2-dithiol
CID 102274523
2-[[3-(oxiran-2-ylmethyl)-2-[(E)-prop-1-enyl]phenyl]methyl]oxirane
CID 91802357
3-ethyl-2-prop-1-enylphenol
CID 172751725
2-(2-methylsulfonylethyl)benzenethiol
CID 54155278
2-(3-amino-2-prop-1-enylphenyl)ethanol
CID 154369612
2-ethylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173051848
1-[(3,5-dimethylphenyl)methyl]-3-ethenyl-2-[(Z)-prop-1-enyl]benzene
CID 144614062
1,2,3-tris[(Z)-prop-1-enyl]benzene
CID 173113389
1,3-dimethyl-2-[(Z)-prop-1-enyl]benzene;2-methylpropane
CID 143961291
3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol
CID 142035340
2-methyl-1-prop-1-enylnaphthalene
CID 123646968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol?
The IUPAC name of 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol (CID 143544472) is 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol.
What is the SMILES notation for 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol?
The canonical SMILES for 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol is C/C=C\c1c(CS)cccc1Cc1ccccc1S.
What is the InChIKey of 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol?
The InChIKey is IOIPBXOEKNNSQZ-KXFIGUGUSA-N. The full InChI is InChI=1S/C17H18S2/c1-2-6-16-13(8-5-9-15(16)12-18)11-14-7-3-4-10-17(14)19/h2-10,18-19H,11-12H2,1H3/b6-2-.
What are the key properties of 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol?
2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol has a molecular weight of 286.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-prop-1-enyl]-3-(sulfanylmethyl)phenyl]methyl]benzenethiol is sourced from PubChem (CID 143544472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).