(4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione

C13H27NS — CID 162112310

IUPAC(4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione
SMILESCC(C)C[C@@H](C)CC(=S)[C@@H](N)CC(C)C
InChIInChI=1S/C13H27NS/c1-9(2)6-11(5)8-13(15)12(14)7-10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12+/m1/s1
InChIKeyVRLRLPBEFSVEPM-NEPJUHHUSA-N
MW229.43 g/mol
LogP3.80
Rot. Bonds7

About (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione

(4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione (PubChem CID 162112310) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione.

Molecular Properties

Compound Name(4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione
PubChem CID162112310
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name(4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione
SMILESCC(C)C[C@@H](C)CC(=S)[C@@H](N)CC(C)C
InChIInChI=1S/C13H27NS/c1-9(2)6-11(5)8-13(15)12(14)7-10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12+/m1/s1
InChIKeyVRLRLPBEFSVEPM-NEPJUHHUSA-N
XLogP3.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
CID 57076326
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoyl iodide
CID 126568368
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
2-amino-4-methylpentanoate
CID 157437742
(4R,8R)-2,4,6,8,10-pentamethylundecane
CID 134836322
2,4,6,8,10,12,14,16,18,20-decamethylhenicosane
CID 123384520
(3S)-3-amino-1-hydroxy-5-methylhexan-2-one
CID 52947679

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione?
The IUPAC name of (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione (CID 162112310) is (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione.
What is the SMILES notation for (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione?
The canonical SMILES for (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione is CC(C)C[C@@H](C)CC(=S)[C@@H](N)CC(C)C.
What is the InChIKey of (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione?
The InChIKey is VRLRLPBEFSVEPM-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H27NS/c1-9(2)6-11(5)8-13(15)12(14)7-10(3)4/h9-12H,6-8,14H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione?
(4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione has a molecular weight of 229.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-amino-2,7,9-trimethyldecane-5-thione is sourced from PubChem (CID 162112310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).