4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol

C10H14OS — CID 142289129

IUPAC4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol
SMILESC=C(S)CCOC1=CC=CCC1
InChIInChI=1S/C10H14OS/c1-9(12)7-8-11-10-5-3-2-4-6-10/h2-3,5,12H,1,4,6-8H2
InChIKeyUMTXEHORMHCWPA-UHFFFAOYSA-N
MW182.29 g/mol
LogP3.07
Rot. Bonds4

About 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol

4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol (PubChem CID 142289129) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol
PubChem CID142289129
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol
SMILESC=C(S)CCOC1=CC=CCC1
InChIInChI=1S/C10H14OS/c1-9(12)7-8-11-10-5-3-2-4-6-10/h2-3,5,12H,1,4,6-8H2
InChIKeyUMTXEHORMHCWPA-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 53.07
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

1-(2-cyclopenta-1,3-dien-1-yloxyethoxy)cyclopenta-1,3-diene
CID 13032212
cyclohexa-1,3-dien-1-yloxybenzene
CID 19734973
cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate
CID 159378750
4-cyclohexa-1,3-dien-1-yloxyaniline
CID 129019348
cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
CID 132505945
1-nonoxycyclopenta-1,3-diene
CID 175032458
2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate
CID 118198486
1-cyclohexa-1,3-dien-1-yl-2-methoxyethanol
CID 173164220
cyclohexa-1,3-dien-1-yl 4-fluorobenzoate
CID 166992748
7-chloro-2-(cyclohexa-1,3-dien-1-yloxymethyl)-6-fluoroquinoline
CID 142666459
3-[4-[3-(4-cyclohexa-1,3-dien-1-yloxyphenoxy)propoxy]phenyl]-2-methoxypropanoic acid
CID 70322983
4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one
CID 167167872

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol (CID 142289129) is 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol is C=C(S)CCOC1=CC=CCC1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol?
The InChIKey is UMTXEHORMHCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-9(12)7-8-11-10-5-3-2-4-6-10/h2-3,5,12H,1,4,6-8H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol?
4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol has a molecular weight of 182.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yloxybut-1-ene-2-thiol is sourced from PubChem (CID 142289129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).