4-methylidene-1-(thian-4-yl)hexan-2-amine

C12H23NS — CID 105163953

IUPAC4-methylidene-1-(thian-4-yl)hexan-2-amine
SMILESC=C(CC)CC(N)CC1CCSCC1
InChIInChI=1S/C12H23NS/c1-3-10(2)8-12(13)9-11-4-6-14-7-5-11/h11-12H,2-9,13H2,1H3
InChIKeyCSBFIOSHFCNKSN-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.20
Rot. Bonds5

About 4-methylidene-1-(thian-4-yl)hexan-2-amine

4-methylidene-1-(thian-4-yl)hexan-2-amine (PubChem CID 105163953) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 4-methylidene-1-(thian-4-yl)hexan-2-amine.

Molecular Properties

Compound Name4-methylidene-1-(thian-4-yl)hexan-2-amine
PubChem CID105163953
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name4-methylidene-1-(thian-4-yl)hexan-2-amine
SMILESC=C(CC)CC(N)CC1CCSCC1
InChIInChI=1S/C12H23NS/c1-3-10(2)8-12(13)9-11-4-6-14-7-5-11/h11-12H,2-9,13H2,1H3
InChIKeyCSBFIOSHFCNKSN-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(8-Fluoro-8-methyl-2-methylideneundecyl)sulfanylpentan-2-amine
CID 155274660
(6S)-2,3,4-trimethyl-5-methylidene-6-(2-methylsulfanylethyl)piperidine
CID 68187026
(3S)-5-cyclopropyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 68201445
2,6-Dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
CID 70522982
2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine
CID 88555257
(3S)-5-methyl-4-methylidene-1-methylsulfanylheptan-3-amine
CID 88562379
(3S)-6,6,8-trimethyl-4-methylidene-1-methylsulfanylnonan-3-amine
CID 88882494
(3S)-6-methyl-4-methylidene-1-methylsulfanyloctan-3-amine
CID 89353302
2-But-1-en-2-ylsulfanyl-3-methylnonan-1-amine
CID 90760335
2-(5-Methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine
CID 126605275
6-Amino-7-methyl-5-prop-1-en-2-yloctane-1-thiol
CID 132204899

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-(thian-4-yl)hexan-2-amine?
The IUPAC name of 4-methylidene-1-(thian-4-yl)hexan-2-amine (CID 105163953) is 4-methylidene-1-(thian-4-yl)hexan-2-amine.
What is the SMILES notation for 4-methylidene-1-(thian-4-yl)hexan-2-amine?
The canonical SMILES for 4-methylidene-1-(thian-4-yl)hexan-2-amine is C=C(CC)CC(N)CC1CCSCC1.
What is the InChIKey of 4-methylidene-1-(thian-4-yl)hexan-2-amine?
The InChIKey is CSBFIOSHFCNKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-3-10(2)8-12(13)9-11-4-6-14-7-5-11/h11-12H,2-9,13H2,1H3.
What are the key properties of 4-methylidene-1-(thian-4-yl)hexan-2-amine?
4-methylidene-1-(thian-4-yl)hexan-2-amine has a molecular weight of 213.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-(thian-4-yl)hexan-2-amine is sourced from PubChem (CID 105163953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).