[4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol

C14H16OS — CID 123871622

IUPAC[4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol
SMILESCC1=C(c2ccc(CS)cc2)OC=CCC1
InChIInChI=1S/C14H16OS/c1-11-4-2-3-9-15-14(11)13-7-5-12(10-16)6-8-13/h3,5-9,16H,2,4,10H2,1H3
InChIKeyDCYVYQQRSKMERN-UHFFFAOYSA-N
MW232.35 g/mol
LogP4.17
Rot. Bonds2

About [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol

[4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol (PubChem CID 123871622) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol.

Molecular Properties

Compound Name[4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol
PubChem CID123871622
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC Name[4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol
SMILESCC1=C(c2ccc(CS)cc2)OC=CCC1
InChIInChI=1S/C14H16OS/c1-11-4-2-3-9-15-14(11)13-7-5-12(10-16)6-8-13/h3,5-9,16H,2,4,10H2,1H3
InChIKeyDCYVYQQRSKMERN-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 54.17
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)benzenethiol
CID 123624961
[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol
CID 121337523
[4-(sulfanylmethyl)phenyl]methanol
CID 83526343
(4-aminophenyl)methanethiol
CID 19101446
[4-(fluoromethyl)phenyl]methanethiol
CID 86184617
[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol
CID 10490065
S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355030
ethane;(4-methoxyphenyl)methanethiol
CID 143963839
ethane;[4-(methylamino)phenyl]methanethiol
CID 143570077
1,1'-biphenyl;phenylmethanethiol
CID 172707526
phenylmethanethiol;propane
CID 156646136
[(1Z,5Z)-2-methylcycloocta-1,5-dien-1-yl]methanamine
CID 89126680

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol?
The IUPAC name of [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol (CID 123871622) is [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol.
What is the SMILES notation for [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol?
The canonical SMILES for [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol is CC1=C(c2ccc(CS)cc2)OC=CCC1.
What is the InChIKey of [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol?
The InChIKey is DCYVYQQRSKMERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16OS/c1-11-4-2-3-9-15-14(11)13-7-5-12(10-16)6-8-13/h3,5-9,16H,2,4,10H2,1H3.
What are the key properties of [4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol?
[4-(3-methyl-4,5-dihydrooxepin-2-yl)phenyl]methanethiol has a molecular weight of 232.35 g/mol, XLogP of 4.17, 2 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)phenyl]methanethiol is sourced from PubChem (CID 123871622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).