2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol

C11H21NS — CID 103073173

IUPAC2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCCC(C)CC1
InChIInChI=1S/C11H21NS/c1-10-4-3-6-12(7-5-10)8-11(2)9-13/h10,13H,2-9H2,1H3
InChIKeyHZAVDVJEIGBQRC-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.59
Rot. Bonds3

About 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol

2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073173) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073173
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCCC(C)CC1
InChIInChI=1S/C11H21NS/c1-10-4-3-6-12(7-5-10)8-11(2)9-13/h10,13H,2-9H2,1H3
InChIKeyHZAVDVJEIGBQRC-UHFFFAOYSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-(2-chloroprop-2-enyl)-4-methylazepane
CID 130709084
2-[[3-(dimethylamino)piperidin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073493
2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073316
3,3-dimethyl-1-(4-methylazepan-1-yl)butan-2-one
CID 63622621
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol
CID 130985030
2-[(1-oxo-1,4-thiazepan-4-yl)methyl]prop-2-ene-1-thiol
CID 130679161
(3S,5R)-5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]piperidin-3-ol
CID 130802830
1-(2,2-dimethylpropyl)-4-methylazepane
CID 142575360
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073163
3-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 131197806
4-(4-methylazepan-1-yl)butan-1-ol
CID 63214962
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol (CID 103073173) is 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCCC(C)CC1.
What is the InChIKey of 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is HZAVDVJEIGBQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-10-4-3-6-12(7-5-10)8-11(2)9-13/h10,13H,2-9H2,1H3.
What are the key properties of 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol?
2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).