(4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine

C12H25NS — CID 163480983

IUPAC(4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine
SMILESC=C(CCN[C@H](C)CC)[C@@H](C)CSC
InChIInChI=1S/C12H25NS/c1-6-12(4)13-8-7-10(2)11(3)9-14-5/h11-13H,2,6-9H2,1,3-5H3/t11-,12+/m0/s1
InChIKeyCEMOKVMDUSSTPP-NWDGAFQWSA-N
MW215.41 g/mol
LogP3.32
Rot. Bonds8

About (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine

(4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine (PubChem CID 163480983) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound Name(4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine
PubChem CID163480983
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name(4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine
SMILESC=C(CCN[C@H](C)CC)[C@@H](C)CSC
InChIInChI=1S/C12H25NS/c1-6-12(4)13-8-7-10(2)11(3)9-14-5/h11-13H,2,6-9H2,1,3-5H3/t11-,12+/m0/s1
InChIKeyCEMOKVMDUSSTPP-NWDGAFQWSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-ethyl-2-methyl-5-methylsulfanylpent-1-en-3-amine
CID 88539134
(3S)-N,5-dimethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 88936056
(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine
CID 89062407
(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine
CID 89354545
(3S)-2-methyl-5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89375942
(3S)-2-methyl-5-methylsulfanyl-N-pentylpent-1-en-3-amine
CID 89733499
(3S)-N-ethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 89976814
N,5-dimethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 121420026
4-Methyl-2-(1-methylsulfanylethenyl)pyrrolidine
CID 123498185
7-(3-Methylhexan-2-ylamino)-5-methylideneheptane-1-thiol
CID 131995955
N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine
CID 134313945
6-methyl-N-(2-methylsulfanylethyl)hept-1-en-2-amine
CID 142320055

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine?
The IUPAC name of (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine (CID 163480983) is (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine?
The canonical SMILES for (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine is C=C(CCN[C@H](C)CC)[C@@H](C)CSC.
What is the InChIKey of (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine?
The InChIKey is CEMOKVMDUSSTPP-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25NS/c1-6-12(4)13-8-7-10(2)11(3)9-14-5/h11-13H,2,6-9H2,1,3-5H3/t11-,12+/m0/s1.
What are the key properties of (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine?
(4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 163480983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).