3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine

C12H27NS — CID 107763412

IUPAC3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine
SMILESCCCC(N)C(CC)SC(C)C(C)C
InChIInChI=1S/C12H27NS/c1-6-8-11(13)12(7-2)14-10(5)9(3)4/h9-12H,6-8,13H2,1-5H3
InChIKeyLRPBKOFVPUMGBJ-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.67
Rot. Bonds7

About 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine

3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine (PubChem CID 107763412) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine.

Molecular Properties

Compound Name3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine
PubChem CID107763412
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine
SMILESCCCC(N)C(CC)SC(C)C(C)C
InChIInChI=1S/C12H27NS/c1-6-8-11(13)12(7-2)14-10(5)9(3)4/h9-12H,6-8,13H2,1-5H3
InChIKeyLRPBKOFVPUMGBJ-UHFFFAOYSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5R)-octane-4,5-diamine
CID 13138963
2,3-dimethyl-4-(3-methylbutan-2-ylsulfanyl)undecane
CID 123873730
5,7-dimethyloctan-4-amine
CID 83047107
(3S)-2-methylpentan-3-amine;hydrochloride
CID 11651162
3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
CID 65041002
3-(oxan-4-ylsulfanyl)heptan-4-amine
CID 64627348
2-propan-2-ylhexane-1,3-diamine
CID 116945703
2-(3-methylbutan-2-ylsulfanyl)butan-1-amine
CID 107752265
(2R,3R)-3-amino-2-ethylhexan-1-ol
CID 11126400
(3R)-3-ethyl-2-methylhexane
CID 59954424
(4R)-3-methoxy-2-methylheptan-4-amine
CID 104932507
3-ethyl-6-methylnonan-4-amine
CID 115845628

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine?
The IUPAC name of 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine (CID 107763412) is 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine.
What is the SMILES notation for 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine?
The canonical SMILES for 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine is CCCC(N)C(CC)SC(C)C(C)C.
What is the InChIKey of 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine?
The InChIKey is LRPBKOFVPUMGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-6-8-11(13)12(7-2)14-10(5)9(3)4/h9-12H,6-8,13H2,1-5H3.
What are the key properties of 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine?
3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine has a molecular weight of 217.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine is sourced from PubChem (CID 107763412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).