(1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

C16H25NS — CID 118733107

IUPAC(1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILESCC1=CC2C(CC1)[C@](C)(N=C=S)CC[C@@H]2C(C)C
InChIInChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14?,15?,16-/m1/s1
InChIKeySRYJMNDTUAKSRD-PRLABOORSA-N
MW263.45 g/mol
LogP4.89
Rot. Bonds2

About (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

(1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (PubChem CID 118733107) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
PubChem CID118733107
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILESCC1=CC2C(CC1)[C@](C)(N=C=S)CC[C@@H]2C(C)C
InChIInChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14?,15?,16-/m1/s1
InChIKeySRYJMNDTUAKSRD-PRLABOORSA-N
XLogP4.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The IUPAC name of (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (CID 118733107) is (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.
What is the SMILES notation for (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The canonical SMILES for (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is CC1=CC2C(CC1)[C@](C)(N=C=S)CC[C@@H]2C(C)C.
What is the InChIKey of (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The InChIKey is SRYJMNDTUAKSRD-PRLABOORSA-N. The full InChI is InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14?,15?,16-/m1/s1.
What are the key properties of (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
(1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene has a molecular weight of 263.45 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is sourced from PubChem (CID 118733107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).