4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol

C13H14OS — CID 123624961

IUPAC4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol
SMILESCC1=C(c2ccc(S)cc2)OC=CCC1
InChIInChI=1S/C13H14OS/c1-10-4-2-3-9-14-13(10)11-5-7-12(15)8-6-11/h3,5-9,15H,2,4H2,1H3
InChIKeyNIBVTLYSXGKWNK-UHFFFAOYSA-N
MW218.32 g/mol
LogP4.03
Rot. Bonds1

About 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol

4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol (PubChem CID 123624961) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol.

Molecular Properties

Compound Name4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol
PubChem CID123624961
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol
SMILESCC1=C(c2ccc(S)cc2)OC=CCC1
InChIInChI=1S/C13H14OS/c1-10-4-2-3-9-14-13(10)11-5-7-12(15)8-6-11/h3,5-9,15H,2,4H2,1H3
InChIKeyNIBVTLYSXGKWNK-UHFFFAOYSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol
CID 123871622
3,6-dimethyl-2-(4-propan-2-ylphenyl)-4,5-dihydrooxepine
CID 166662816
2-cyclohexa-1,3-dien-1-yl-3-(4-methylphenyl)-1,4-oxathiine 4-oxide
CID 70615451
4-(3,6-dihydro-2H-pyran-4-yl)benzenethiol
CID 162435420
4,9-dimethyl-7,8-dihydro-1H-cycloocta[b]pyrrole
CID 123416584
benzenethiol;ethane;4-methylbenzenethiol
CID 144560916
2,6-dimethyl-4-(4-sulfanylphenyl)phenol
CID 129086516
4-(4-methylpentalen-1-yl)benzenethiol
CID 174955994
acetic acid;4-methylbenzenethiol
CID 70542625
4-(4-methylphosphanylphenyl)benzenethiol
CID 143072743
CID 175367401
CID 175367401
CID 161406498
CID 161406498

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol?
The IUPAC name of 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol (CID 123624961) is 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol.
What is the SMILES notation for 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol?
The canonical SMILES for 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol is CC1=C(c2ccc(S)cc2)OC=CCC1.
What is the InChIKey of 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol?
The InChIKey is NIBVTLYSXGKWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-10-4-2-3-9-14-13(10)11-5-7-12(15)8-6-11/h3,5-9,15H,2,4H2,1H3.
What are the key properties of 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol?
4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol has a molecular weight of 218.32 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4,5-dihydrooxepin-2-yl)benzenethiol is sourced from PubChem (CID 123624961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).