ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine

C16H37NS — CID 143782987

IUPACethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine
SMILESC=C(C)C(N)C1SCCCC1C.CC.CC.CC
InChIInChI=1S/C10H19NS.3C2H6/c1-7(2)9(11)10-8(3)5-4-6-12-10;3*1-2/h8-10H,1,4-6,11H2,2-3H3;3*1-2H3
InChIKeyHDUDBWRWTNQXBZ-UHFFFAOYSA-N
MW275.55 g/mol
LogP5.50
Rot. Bonds2

About ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine

ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine (PubChem CID 143782987) has the molecular formula C16H37NS and a molecular weight of 275.55 g/mol. Its IUPAC name is ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Nameethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine
PubChem CID143782987
Molecular FormulaC16H37NS
Molecular Weight275.55 g/mol
Exact Mass275.26
IUPAC Nameethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine
SMILESC=C(C)C(N)C1SCCCC1C.CC.CC.CC
InChIInChI=1S/C10H19NS.3C2H6/c1-7(2)9(11)10-8(3)5-4-6-12-10;3*1-2/h8-10H,1,4-6,11H2,2-3H3;3*1-2H3
InChIKeyHDUDBWRWTNQXBZ-UHFFFAOYSA-N
XLogP5.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.55
LogP ≤ 55.50
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
2,6-Dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
CID 70522982
(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
(3S,5S)-5-butyl-5-methyl-4-methylidene-1-methylsulfanyldecan-3-amine
CID 132062248
4-[5-(6-Aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene
CID 145379195
5-Methyl-4-methylidene-1-propan-2-ylsulfanylhexan-3-amine
CID 174283107
2-Methyl-1-(thian-2-yl)prop-2-en-1-amine
CID 80626241
3-Methyl-1-(thian-2-yl)but-3-en-1-amine
CID 80627238
3-Methylidene-1-(thian-2-yl)pentan-1-amine
CID 80627244

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine?
The IUPAC name of ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine (CID 143782987) is ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine.
What is the SMILES notation for ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine?
The canonical SMILES for ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine is C=C(C)C(N)C1SCCCC1C.CC.CC.CC.
What is the InChIKey of ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine?
The InChIKey is HDUDBWRWTNQXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS.3C2H6/c1-7(2)9(11)10-8(3)5-4-6-12-10;3*1-2/h8-10H,1,4-6,11H2,2-3H3;3*1-2H3.
What are the key properties of ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine?
ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine has a molecular weight of 275.55 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 143782987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).