(2R)-2-isothiocyanato-6-methylheptane

C9H17NS — CID 7160562

IUPAC(2R)-2-isothiocyanato-6-methylheptane
SMILESCC(C)CCC[C@@H](C)N=C=S
InChIInChI=1S/C9H17NS/c1-8(2)5-4-6-9(3)10-7-11/h8-9H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyDIYVEJXQDMOGEL-SECBINFHSA-N
MW171.31 g/mol
LogP3.30
Rot. Bonds5

About (2R)-2-isothiocyanato-6-methylheptane

(2R)-2-isothiocyanato-6-methylheptane (PubChem CID 7160562) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (2R)-2-isothiocyanato-6-methylheptane.

Molecular Properties

Compound Name(2R)-2-isothiocyanato-6-methylheptane
PubChem CID7160562
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(2R)-2-isothiocyanato-6-methylheptane
SMILESCC(C)CCC[C@@H](C)N=C=S
InChIInChI=1S/C9H17NS/c1-8(2)5-4-6-9(3)10-7-11/h8-9H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyDIYVEJXQDMOGEL-SECBINFHSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-isothiocyanatohexanoic acid
CID 87482879
1,1-diisocyanato-5-methylhexane
CID 141009823
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
N'-(6-methylheptan-2-yl)propanimidamide
CID 63177540
(2R)-2-isothiocyanato-1-methoxypropane;(2R)-1-methoxypropan-2-amine
CID 159167098
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
3,7,11,15-tetramethylhexadecylgallane
CID 174707879
6-methylheptan-2-ylsilane
CID 174300964
(2R)-2-(18F)fluoro-6-methylheptane
CID 153412043
2,5,9,13-tetramethyltetradecane
CID 58292409
5-methylhexane-1-thiol
CID 18699074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-isothiocyanato-6-methylheptane?
The IUPAC name of (2R)-2-isothiocyanato-6-methylheptane (CID 7160562) is (2R)-2-isothiocyanato-6-methylheptane.
What is the SMILES notation for (2R)-2-isothiocyanato-6-methylheptane?
The canonical SMILES for (2R)-2-isothiocyanato-6-methylheptane is CC(C)CCC[C@@H](C)N=C=S.
What is the InChIKey of (2R)-2-isothiocyanato-6-methylheptane?
The InChIKey is DIYVEJXQDMOGEL-SECBINFHSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(2)5-4-6-9(3)10-7-11/h8-9H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-2-isothiocyanato-6-methylheptane?
(2R)-2-isothiocyanato-6-methylheptane has a molecular weight of 171.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-isothiocyanato-6-methylheptane is sourced from PubChem (CID 7160562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).