hept-1-ene-3-thiol

C7H14S — CID 56998098

IUPAChept-1-ene-3-thiol
SMILESC=CC(S)CCCC
InChIInChI=1S/C7H14S/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
InChIKeyMMZOMFONHWSJKL-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.66
Rot. Bonds4

About hept-1-ene-3-thiol

hept-1-ene-3-thiol (PubChem CID 56998098) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is hept-1-ene-3-thiol.

Molecular Properties

Compound Namehept-1-ene-3-thiol
PubChem CID56998098
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Namehept-1-ene-3-thiol
SMILESC=CC(S)CCCC
InChIInChI=1S/C7H14S/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
InChIKeyMMZOMFONHWSJKL-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethenylhexane-1-thiol
CID 89278235
octa-1,7-diene-2,6-dithiol
CID 150231509
3-ethylhept-1-ene
CID 12923943
pentane-1,1-dithiol
CID 21192276
N,N-bis(hept-1-en-3-yl)hept-1-en-3-amine
CID 87378366
2-sulfanyltridecanal
CID 134564742
N-ethenylhept-1-en-3-amine
CID 142241347
acetylene;3-methylhept-1-ene;propane
CID 144520771
ethenol;hexane
CID 22706833
(3S,4R)-3-methyloct-1-en-4-amine
CID 134994572
(3R,4R)-3-methyloct-1-en-4-ol
CID 13087267
3-ethenylnon-1-ene
CID 123641938

Frequently Asked Questions

What is the IUPAC name of hept-1-ene-3-thiol?
The IUPAC name of hept-1-ene-3-thiol (CID 56998098) is hept-1-ene-3-thiol.
What is the SMILES notation for hept-1-ene-3-thiol?
The canonical SMILES for hept-1-ene-3-thiol is C=CC(S)CCCC.
What is the InChIKey of hept-1-ene-3-thiol?
The InChIKey is MMZOMFONHWSJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of hept-1-ene-3-thiol?
hept-1-ene-3-thiol has a molecular weight of 130.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-ene-3-thiol is sourced from PubChem (CID 56998098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).